butyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 458410
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCCCC)CC1)CC1CCC1
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-3-13-23-18(22)20-10-7-16(8-11-20)17-19-9-12-21(17)14-15-5-4-6-15/h9,12,15-16H,2-8,10-11,13-14H2,1H3
• InChIKey: SQFMDFMLENYDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: butyl 4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: butyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.403021
• LogD (pH = 7.4): 3.0528553
• Log P: 3.0833728
• 摩尔折射率: 90.3879 cm^3
• 极化性: 35.1303 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7